N2-isoButyryl-9-carboxymethylguanine - ≥95% , CAS No.172405-20-8

CAS: 172405-20-8 Cat. No.: N1069295 Molecular Weight: 279.25 PubChem CID: 135432204

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)C(=O)NC1=NC2=C(C(=O)N1)N=CN2CC(=O)O
• IUPAC Name: 2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]acetic acid
• InChIKey: GULSZAIMYPQTIP-UHFFFAOYSA-N
• INCHI: 1S/C11H13N5O4/c1-5(2)9(19)14-11-13-8-7(10(20)15-11)12-4-16(8)3-6(17)18/h4-5H,3H2,1-2H3,(H,17,18)(H2,13,14,15,19,20)
• Isomeric SMILES: CC(C)C(=O)NC1=NC2=C(C(=O)N1)N=CN2CC(=O)O
• PubChem CID: 135432204
• Molecular Weight: 279.25

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Imidazopyrimidines
      • Subclass Purines and purine derivatives
        • Level5 Purinones
          • Level6 Hypoxanthines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Imidazopyrimidines
• Subclass: Purines and purine derivatives
• Intermediate Tree Nodes: Purinones
• Direct Parent: Hypoxanthines
• Alternative Parents: Alpha amino acids and derivatives 6-oxopurines N-arylamides Pyrimidones N-substituted imidazoles Vinylogous amides Heteroaromatic compounds Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 6-oxopurine - Alpha-amino acid or derivatives - Hypoxanthine - N-arylamide - Pyrimidone - Pyrimidine - N-substituted imidazole - Azole - Heteroaromatic compound - Vinylogous amide - Imidazole - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Carboxylic acid - Azacycle - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organooxygen compound - Organic oxide - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as hypoxanthines. These are compounds containing the purine derivative 1H-purin-6(9H)-one. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 279.250 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 279.097 Da
• Monoisotopic Mass: 279.097 Da
• Topological Polar Surface Area: 126.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 475.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1